New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties
In this study, first-principles calculations using Density Functional Theory (DFT) have been conducted, which were carried out using the Vienna Ab initio Simulation Package (VASP) to examine the effect of Tl insertion on electronic and optical properties of the α-Al2O3. Alumina materials are abundan...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-03-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844024030603 |